2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile

C44H38N4 — CID 134292536

IUPAC2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccncc2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1C#N
InChIInChI=1S/C44H38N4/c1-43(2,3)30-15-17-39-35(24-30)32-11-7-9-13-37(32)47(39)41-26-34(28-19-21-46-22-20-28)42(23-29(41)27-45)48-38-14-10-8-12-33(38)36-25-31(44(4,5)6)16-18-40(36)48/h7-26H,1-6H3
InChIKeyAHFGFPCGLWZUOK-UHFFFAOYSA-N
MW622.82 g/mol
LogP11.41
Rot. Bonds3

About 2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile

2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile (PubChem CID 134292536) has the molecular formula C44H38N4 and a molecular weight of 622.82 g/mol. Its IUPAC name is 2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
PubChem CID134292536
Molecular FormulaC44H38N4
Molecular Weight622.82 g/mol
Exact Mass622.31
IUPAC Name2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccncc2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1C#N
InChIInChI=1S/C44H38N4/c1-43(2,3)30-15-17-39-35(24-30)32-11-7-9-13-37(32)47(39)41-26-34(28-19-21-46-22-20-28)42(23-29(41)27-45)48-38-14-10-8-12-33(38)36-25-31(44(4,5)6)16-18-40(36)48/h7-26H,1-6H3
InChIKeyAHFGFPCGLWZUOK-UHFFFAOYSA-N
XLogP11.41
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292650
4-pyridin-4-yl-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134292666
2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292760
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155217500
4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 134292574
4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 134292580
2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134301885
4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 134300623
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287533
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292888
4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-phenyl-2-pyridin-4-ylbenzonitrile
CID 138566139

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile (CID 134292536) is 2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccncc2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1C#N.
What is the InChIKey of 2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
The InChIKey is AHFGFPCGLWZUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4/c1-43(2,3)30-15-17-39-35(24-30)32-11-7-9-13-37(32)47(39)41-26-34(28-19-21-46-22-20-28)42(23-29(41)27-45)48-38-14-10-8-12-33(38)36-25-31(44(4,5)6)16-18-40(36)48/h7-26H,1-6H3.
What are the key properties of 2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile has a molecular weight of 622.82 g/mol, XLogP of 11.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134292536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).